Molecular Dynamics with Materials__ Explorer.pdf

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1、MolecularDynamicswithFQSPoland,FUJITSUWorkshopplan:1.Basicoperations:simulationoftheNi–Tialloy2.Modellingofthephaseboundary:simulationofH2O–LTAinterface3.Modellingofpolymers:PS–b–PMMAblockcopolymer4.Simulationsofbiomolecules:GramicidinA1.SimulationoftheNi–TialloyThepurposeofthissi

2、mulationistogetfamiliarwiththebasicprocedureoftheMDsimulation,inputfilepreparationanddifferentanalysismodulesExercisedescription:IInputfilepreparation1.Preparationofthesimulationcell2.Potentialfunctionsassignment3.Settingupsimulationconditions4.Savingoftheinputfile5.Performingthes

3、imulationIIResultsanalysis1.Analysisofthemovementofatoms(3D-AtomicConfiguration)2.Thermodynamicanalysis(MonitoringVariables)3.Relaxationtimeanalysis(VelocityAuto-CorrelationFunction)4.Short–andlong–rangeorderinganalysis(PairCorrelationFunction)5.Shortrangeorderinganalysis–Voronoia

4、nalysisMolecularDynamicswithMaterialsExplorer4.0,FQSPoland,FUJITSU04.04.200711.SimulationoftheNi–Tialloy–detailsIPreparationoftheinputfile6.Preparationofthesimulationcell(MDCell)a.OpentheMDCellcreatorusing[Modelling]->[CreateMDCell]b.Selectthebcclatticeusing[Template]->[AB]->[CsCl

5、]c.Insertalloycomponentsinappropriatelatticepoints[Cs(latticepoint)]=Ti,[Cl(latticepoint)]=Nid.Multiplythesimulationcell4timesineachdirectione.Insertdensity(6.5g/cm3)intheappropriatefieldinthemainwindowoftheMaterialsExplorer7.Potentialfunctionsassignmenta.Runthepotentialsassignmen

6、tmenuusing[Simulation]->[Potentials]b.Selectallpairsofatomsinthetab[Inter-component]c.Insert[Assign]buttond.Search[CommonLibraries]folderfor[Inorganic]->[EAM]->[GeneralizedEAM_Type]andchooseGEAMe.Acceptthechoicebyclicking[Ok]f.Leaveotheroptionsunchanged,select[Apply]andthen[Ok]8.S

7、ettingupsimulationconditionsa.Runsimulationconditionsmenuusing[Simulation]->[Conditions]b.ChooseNTPensemble,insert1[atm]in[Pressure]field,insert500[K]in[Temperature]field,set[Timestep]to0.5[fs],and[LengthofRun]to20000[steps]c.Leaveotheroptionsunchanged,select[Apply]andthen[Ok]9.Sa

8、vingoftheinputfilea.Choose[File]-